REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2iff_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEL MKPGASVKIS cKASGYTFSD YWIEWVKQRP GHGLEWIGEI DATA SEQUENCE LPGSGSTNYH ERFKGKATFT ADTSSSTAYM QLNSLTSEDS GVYYcLHGNY DATA SEQUENCE DFDGWGQGTT LTVSSAKTTP PSVYPLAPGS AAQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.057 176.094 -0.061 0.000 1.182 2 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 2 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 3 Q N -0.014 119.760 119.800 -0.043 0.000 0.603 3 Q HA -0.136 4.154 4.340 -0.083 0.000 0.339 3 Q C -1.047 174.951 176.000 -0.003 0.000 1.076 3 Q CA 0.723 56.516 55.803 -0.018 0.000 0.347 3 Q CB -0.705 28.022 28.738 -0.017 0.000 5.454 3 Q HN 0.506 nan 8.270 nan 0.000 0.353 4 L N 1.500 122.723 121.223 -0.000 0.000 2.401 4 L HA 0.358 4.648 4.340 -0.083 0.000 0.263 4 L C -0.818 176.034 176.870 -0.031 0.000 1.004 4 L CA -0.202 54.620 54.840 -0.029 0.000 0.881 4 L CB 1.201 43.222 42.059 -0.063 0.000 1.219 4 L HN 0.482 nan 8.230 nan 0.000 0.441 5 Q N 2.481 122.256 119.800 -0.042 0.000 2.271 5 Q HA 0.521 4.811 4.340 -0.083 0.000 0.258 5 Q C -0.264 175.719 176.000 -0.028 0.000 0.936 5 Q CA -0.281 55.506 55.803 -0.026 0.000 0.909 5 Q CB 3.087 31.806 28.738 -0.031 0.000 1.253 5 Q HN 0.540 nan 8.270 nan 0.000 0.440 6 Q N 0.197 119.995 119.800 -0.003 0.000 2.527 6 Q HA 0.545 4.835 4.340 -0.083 0.000 0.220 6 Q C -0.339 175.680 176.000 0.030 0.000 1.014 6 Q CA -0.789 55.026 55.803 0.019 0.000 0.978 6 Q CB 1.165 29.926 28.738 0.039 0.000 1.245 6 Q HN 0.500 nan 8.270 nan 0.000 0.513 7 S N -0.294 115.440 115.700 0.056 0.000 2.632 7 S HA 0.449 4.869 4.470 -0.083 0.000 0.271 7 S C 0.080 174.703 174.600 0.038 0.000 1.260 7 S CA -0.681 57.549 58.200 0.049 0.000 1.010 7 S CB 1.012 64.253 63.200 0.069 0.000 0.965 7 S HN 0.654 nan 8.310 nan 0.000 0.534 8 G N 0.255 109.071 108.800 0.027 0.000 2.684 8 G HA2 0.484 4.394 3.960 -0.083 0.000 0.255 8 G HA3 0.484 4.394 3.960 -0.083 0.000 0.255 8 G C 0.109 175.021 174.900 0.021 0.000 1.219 8 G CA -0.332 44.778 45.100 0.017 0.000 0.901 8 G HN 0.943 nan 8.290 nan 0.000 0.548 9 A N -0.276 122.552 122.820 0.014 0.000 2.448 9 A HA 0.519 4.789 4.320 -0.083 0.000 0.239 9 A C 0.335 177.932 177.584 0.022 0.000 1.080 9 A CA 0.130 52.179 52.037 0.020 0.000 0.779 9 A CB 0.274 19.279 19.000 0.007 0.000 1.026 9 A HN 0.587 nan 8.150 nan 0.000 0.499 10 E N 0.109 120.329 120.200 0.033 0.000 2.343 10 E HA 0.514 4.814 4.350 -0.083 0.000 0.270 10 E C -1.485 175.146 176.600 0.051 0.000 0.895 10 E CA -0.584 55.837 56.400 0.035 0.000 0.767 10 E CB 2.285 32.001 29.700 0.027 0.000 1.248 10 E HN 0.543 nan 8.360 nan 0.000 0.440 11 L N 2.968 124.227 121.223 0.060 0.000 2.381 11 L HA 0.512 4.802 4.340 -0.083 0.000 0.274 11 L C -1.354 175.566 176.870 0.084 0.000 0.988 11 L CA -0.562 54.335 54.840 0.095 0.000 0.824 11 L CB 1.091 43.221 42.059 0.118 0.000 1.263 11 L HN 0.426 nan 8.230 nan 0.000 0.410 12 M N 3.497 123.150 119.600 0.089 0.000 2.531 12 M HA 0.459 4.889 4.480 -0.083 0.000 0.286 12 M C -0.884 175.456 176.300 0.066 0.000 1.232 12 M CA -0.741 54.595 55.300 0.061 0.000 0.877 12 M CB 2.459 35.082 32.600 0.039 0.000 1.726 12 M HN 0.415 nan 8.290 nan 0.000 0.463 13 K N 1.112 121.538 120.400 0.044 0.000 2.098 13 K HA 0.550 4.820 4.320 -0.083 0.000 0.257 13 K C -2.396 174.220 176.600 0.027 0.000 0.999 13 K CA -1.513 54.794 56.287 0.034 0.000 0.924 13 K CB 0.042 32.553 32.500 0.018 0.000 1.028 13 K HN 0.260 nan 8.250 nan 0.000 0.466 14 P HA -0.077 nan 4.420 nan 0.000 0.266 14 P C 0.561 177.865 177.300 0.007 0.000 1.195 14 P CA 0.966 64.076 63.100 0.017 0.000 0.768 14 P CB 0.526 32.234 31.700 0.013 0.000 0.838 15 G N 1.037 109.839 108.800 0.004 0.000 2.317 15 G HA2 -0.213 3.697 3.960 -0.083 0.000 0.227 15 G HA3 -0.213 3.697 3.960 -0.083 0.000 0.227 15 G C 0.596 175.490 174.900 -0.009 0.000 1.042 15 G CA 0.108 45.206 45.100 -0.005 0.000 0.623 15 G HN 0.839 nan 8.290 nan 0.000 0.509 16 A N -0.014 122.802 122.820 -0.006 0.000 2.325 16 A HA 0.723 4.993 4.320 -0.083 0.000 0.260 16 A C 0.682 178.252 177.584 -0.023 0.000 1.133 16 A CA 1.299 53.329 52.037 -0.013 0.000 0.801 16 A CB 0.353 19.350 19.000 -0.005 0.000 1.092 16 A HN 1.289 nan 8.150 nan 0.000 0.504 17 S N -1.771 113.910 115.700 -0.033 0.000 2.526 17 S HA 0.569 4.989 4.470 -0.083 0.000 0.293 17 S C -0.851 173.716 174.600 -0.055 0.000 1.092 17 S CA -0.483 57.687 58.200 -0.051 0.000 0.980 17 S CB 1.585 64.750 63.200 -0.058 0.000 1.048 17 S HN 0.993 nan 8.310 nan 0.000 0.483 18 V N 2.316 122.185 119.914 -0.076 0.000 2.960 18 V HA 0.724 4.793 4.120 -0.083 0.000 0.315 18 V C -1.124 174.912 176.094 -0.097 0.000 1.087 18 V CA -0.706 61.549 62.300 -0.074 0.000 0.982 18 V CB 2.071 33.849 31.823 -0.075 0.000 1.039 18 V HN 0.847 nan 8.190 nan 0.000 0.437 19 K N 4.248 124.610 120.400 -0.065 0.000 2.443 19 K HA 0.645 4.915 4.320 -0.083 0.000 0.252 19 K C -1.637 174.980 176.600 0.028 0.000 0.933 19 K CA -0.584 55.678 56.287 -0.042 0.000 0.792 19 K CB 1.797 34.274 32.500 -0.038 0.000 1.185 19 K HN 0.656 nan 8.250 nan 0.000 0.425 20 I N 2.444 123.032 120.570 0.030 0.000 2.404 20 I HA 0.248 4.368 4.170 -0.083 0.000 0.293 20 I C -0.276 175.965 176.117 0.207 0.000 0.992 20 I CA -0.652 60.703 61.300 0.091 0.000 1.149 20 I CB 2.169 40.186 38.000 0.028 0.000 1.315 20 I HN 0.525 nan 8.210 nan 0.000 0.446 21 S N 4.003 119.809 115.700 0.176 0.000 2.616 21 S HA 0.398 4.818 4.470 -0.083 0.000 0.277 21 S C -0.716 173.936 174.600 0.087 0.000 1.234 21 S CA -0.588 57.604 58.200 -0.014 0.000 1.028 21 S CB 1.708 64.859 63.200 -0.081 0.000 0.988 21 S HN 0.729 nan 8.310 nan 0.000 0.522 22 c N 3.303 121.907 118.600 0.008 0.000 2.478 22 c HA 0.464 4.984 4.570 -0.083 0.000 0.334 22 c C -0.536 173.487 174.090 -0.111 0.000 1.106 22 c CA -0.794 55.505 56.329 -0.050 0.000 1.363 22 c CB -0.645 41.752 42.510 -0.189 0.000 1.941 22 c HN 0.894 nan 8.230 nan 0.000 0.436 23 K N 4.133 124.459 120.400 -0.123 0.000 2.268 23 K HA 0.557 4.827 4.320 -0.083 0.000 0.276 23 K C -0.037 176.483 176.600 -0.134 0.000 1.080 23 K CA 0.044 56.233 56.287 -0.164 0.000 0.910 23 K CB 1.106 33.517 32.500 -0.149 0.000 1.163 23 K HN 0.785 nan 8.250 nan 0.000 0.465 24 A N 2.828 125.563 122.820 -0.141 0.000 2.341 24 A HA 0.345 4.615 4.320 -0.083 0.000 0.326 24 A C -0.336 177.097 177.584 -0.252 0.000 1.402 24 A CA -0.524 51.488 52.037 -0.042 0.000 0.957 24 A CB 0.245 19.395 19.000 0.249 0.000 1.151 24 A HN 0.619 nan 8.150 nan 0.000 0.533 25 S N 1.042 116.608 115.700 -0.224 0.000 2.568 25 S HA 0.859 5.279 4.470 -0.083 0.000 0.293 25 S C 0.508 174.960 174.600 -0.248 0.000 1.089 25 S CA -0.127 57.896 58.200 -0.295 0.000 0.945 25 S CB 1.802 64.873 63.200 -0.216 0.000 1.077 25 S HN 2.177 nan 8.310 nan 0.000 0.485 26 G N 0.043 108.689 108.800 -0.257 0.000 2.227 26 G HA2 0.013 3.923 3.960 -0.083 0.000 0.168 26 G HA3 0.013 3.923 3.960 -0.083 0.000 0.168 26 G C -0.405 174.464 174.900 -0.052 0.000 1.006 26 G CA 0.209 45.230 45.100 -0.132 0.000 0.684 26 G HN 1.659 nan 8.290 nan 0.000 0.489 27 Y N -1.614 118.650 120.300 -0.061 0.000 2.853 27 Y HA 0.667 5.167 4.550 -0.084 0.000 0.326 27 Y C 0.257 176.253 175.900 0.159 0.000 1.384 27 Y CA -0.725 57.388 58.100 0.022 0.000 1.077 27 Y CB 0.109 38.515 38.460 -0.091 0.000 1.395 27 Y HN 0.403 nan 8.280 nan 0.000 0.451 28 T N 0.342 115.198 114.554 0.503 0.000 3.162 28 T HA 0.067 4.367 4.350 -0.083 0.000 0.264 28 T C 0.653 175.678 174.700 0.543 0.000 0.959 28 T CA -0.227 62.108 62.100 0.391 0.000 1.118 28 T CB -0.733 68.336 68.868 0.335 0.000 0.979 28 T HN 0.613 nan 8.240 nan 0.000 0.679 29 F N 3.811 123.775 119.950 0.022 0.000 2.048 29 F HA -0.288 4.188 4.527 -0.084 0.000 0.296 29 F C 2.313 178.253 175.800 0.233 0.000 1.109 29 F CA 2.260 60.269 58.000 0.016 0.000 1.214 29 F CB -1.040 37.884 39.000 -0.127 0.000 0.963 29 F HN 0.562 nan 8.300 nan 0.000 0.491 30 S N -0.255 115.500 115.700 0.091 0.000 2.413 30 S HA -0.286 4.134 4.470 -0.083 0.000 0.237 30 S C 1.357 175.871 174.600 -0.144 0.000 1.044 30 S CA 1.830 59.980 58.200 -0.084 0.000 1.024 30 S CB -0.685 62.521 63.200 0.010 0.000 0.829 30 S HN 0.562 nan 8.310 nan 0.000 0.475 31 D N -0.892 119.484 120.400 -0.038 0.000 2.354 31 D HA 0.167 4.757 4.640 -0.083 0.000 0.209 31 D C -0.437 175.604 176.300 -0.432 0.000 1.015 31 D CA 0.483 54.328 54.000 -0.258 0.000 0.867 31 D CB 0.172 40.765 40.800 -0.344 0.000 0.933 31 D HN 0.421 nan 8.370 nan 0.000 0.520 32 Y N -0.899 119.371 120.300 -0.050 0.000 2.425 32 Y HA 0.400 4.900 4.550 -0.082 0.000 0.344 32 Y C -0.469 175.407 175.900 -0.039 0.000 0.969 32 Y CA -1.660 56.405 58.100 -0.059 0.000 1.052 32 Y CB 0.744 39.142 38.460 -0.103 0.000 1.215 32 Y HN -0.169 nan 8.280 nan 0.000 0.451 33 W N 3.816 125.183 121.300 0.112 0.000 2.181 33 W HA 0.440 5.050 4.660 -0.084 0.000 0.335 33 W C -0.484 176.065 176.519 0.051 0.000 1.310 33 W CA 0.082 57.448 57.345 0.034 0.000 1.226 33 W CB 0.291 29.750 29.460 -0.002 0.000 1.155 33 W HN 0.245 nan 8.180 nan 0.000 0.565 34 I N 2.710 123.372 120.570 0.154 0.000 2.406 34 I HA 0.205 4.325 4.170 -0.083 0.000 0.290 34 I C -0.072 175.901 176.117 -0.240 0.000 0.999 34 I CA -0.890 60.318 61.300 -0.154 0.000 1.124 34 I CB 1.420 39.280 38.000 -0.233 0.000 1.289 34 I HN 0.383 nan 8.210 nan 0.000 0.441 35 E N 4.306 124.282 120.200 -0.373 0.000 2.227 35 E HA 0.468 4.768 4.350 -0.083 0.000 0.268 35 E C -1.726 174.480 176.600 -0.656 0.000 0.990 35 E CA -0.584 55.591 56.400 -0.376 0.000 0.856 35 E CB 1.734 31.360 29.700 -0.124 0.000 1.159 35 E HN 0.334 nan 8.360 nan 0.000 0.401 36 W N 0.829 121.778 121.300 -0.585 0.000 2.739 36 W HA 0.531 5.141 4.660 -0.083 0.000 0.331 36 W C -1.115 175.167 176.519 -0.394 0.000 1.049 36 W CA -0.490 56.621 57.345 -0.390 0.000 1.234 36 W CB 1.421 30.740 29.460 -0.235 0.000 1.404 36 W HN 0.149 nan 8.180 nan 0.000 0.477 37 V N 2.972 122.899 119.914 0.021 0.000 2.823 37 V HA 0.513 4.583 4.120 -0.083 0.000 0.312 37 V C -0.603 175.579 176.094 0.146 0.000 1.072 37 V CA -1.527 60.807 62.300 0.058 0.000 0.937 37 V CB 2.168 34.048 31.823 0.096 0.000 1.013 37 V HN 0.408 nan 8.190 nan 0.000 0.430 38 K N 3.058 123.478 120.400 0.032 0.000 2.292 38 K HA 0.592 4.862 4.320 -0.083 0.000 0.257 38 K C -0.970 175.635 176.600 0.008 0.000 0.940 38 K CA -0.576 55.586 56.287 -0.209 0.000 0.811 38 K CB 1.852 34.169 32.500 -0.306 0.000 1.120 38 K HN 0.764 nan 8.250 nan 0.000 0.428 39 Q N 4.263 124.062 119.800 -0.001 0.000 2.357 39 Q HA 0.219 4.509 4.340 -0.083 0.000 0.266 39 Q C -1.200 174.831 176.000 0.051 0.000 1.021 39 Q CA -0.665 55.209 55.803 0.118 0.000 0.784 39 Q CB 1.302 30.203 28.738 0.273 0.000 1.243 39 Q HN 0.481 nan 8.270 nan 0.000 0.465 40 R N 5.668 126.234 120.500 0.110 0.000 2.204 40 R HA 0.324 4.614 4.340 -0.083 0.000 0.341 40 R C -2.243 174.124 176.300 0.113 0.000 1.035 40 R CA -1.957 54.213 56.100 0.117 0.000 0.887 40 R CB 0.763 31.175 30.300 0.186 0.000 1.114 40 R HN 0.509 nan 8.270 nan 0.000 0.473 41 P HA -0.043 nan 4.420 nan 0.000 0.258 41 P C 0.398 177.748 177.300 0.082 0.000 1.187 41 P CA 1.047 64.192 63.100 0.074 0.000 0.767 41 P CB 0.945 32.682 31.700 0.062 0.000 0.770 42 G N 3.175 112.018 108.800 0.072 0.000 2.561 42 G HA2 -0.248 3.662 3.960 -0.083 0.000 0.203 42 G HA3 -0.248 3.662 3.960 -0.083 0.000 0.203 42 G C 1.113 176.070 174.900 0.095 0.000 1.101 42 G CA 0.197 45.345 45.100 0.079 0.000 0.711 42 G HN 0.660 nan 8.290 nan 0.000 0.511 43 H N 2.076 121.179 119.070 0.054 0.000 2.547 43 H HA 0.382 4.889 4.556 -0.083 0.000 0.272 43 H C 1.589 176.954 175.328 0.061 0.000 0.971 43 H CA 2.181 58.264 56.048 0.057 0.000 1.245 43 H CB 0.318 30.119 29.762 0.064 0.000 1.440 43 H HN 1.673 nan 8.280 nan 0.000 0.540 44 G N 1.049 109.768 108.800 -0.134 0.000 2.568 44 G HA2 -0.240 3.670 3.960 -0.083 0.000 0.222 44 G HA3 -0.240 3.670 3.960 -0.083 0.000 0.222 44 G C -0.711 174.152 174.900 -0.062 0.000 1.321 44 G CA -0.100 44.914 45.100 -0.144 0.000 0.893 44 G HN 0.280 nan 8.290 nan 0.000 0.569 45 L N 0.320 121.530 121.223 -0.023 0.000 2.375 45 L HA 0.724 5.014 4.340 -0.083 0.000 0.271 45 L C 0.458 177.442 176.870 0.191 0.000 1.107 45 L CA -0.303 54.607 54.840 0.117 0.000 0.806 45 L CB 1.414 43.556 42.059 0.138 0.000 1.146 45 L HN 0.683 nan 8.230 nan 0.000 0.447 46 E N 0.608 120.951 120.200 0.238 0.000 2.293 46 E HA 0.299 4.599 4.350 -0.083 0.000 0.270 46 E C -1.811 174.925 176.600 0.227 0.000 0.879 46 E CA -0.576 55.986 56.400 0.270 0.000 0.756 46 E CB 1.919 31.837 29.700 0.363 0.000 1.208 46 E HN 0.389 nan 8.360 nan 0.000 0.428 47 W N 5.993 127.268 121.300 -0.042 0.000 2.349 47 W HA 0.394 5.003 4.660 -0.085 0.000 0.309 47 W C -0.222 176.248 176.519 -0.082 0.000 1.083 47 W CA -0.371 56.942 57.345 -0.054 0.000 1.224 47 W CB 0.506 29.948 29.460 -0.030 0.000 1.256 47 W HN 0.644 nan 8.180 nan 0.000 0.461 48 I N 4.361 124.626 120.570 -0.508 0.000 2.364 48 I HA 0.308 4.428 4.170 -0.083 0.000 0.241 48 I C 1.441 177.323 176.117 -0.392 0.000 1.082 48 I CA 1.133 62.089 61.300 -0.574 0.000 1.401 48 I CB -0.486 37.164 38.000 -0.583 0.000 1.126 48 I HN 0.576 nan 8.210 nan 0.000 0.429 49 G N 0.374 108.608 108.800 -0.944 0.000 2.335 49 G HA2 0.401 4.311 3.960 -0.083 0.000 0.291 49 G HA3 0.401 4.311 3.960 -0.083 0.000 0.291 49 G C -1.845 172.483 174.900 -0.954 0.000 1.261 49 G CA -0.429 44.145 45.100 -0.876 0.000 0.871 49 G HN 0.319 nan 8.290 nan 0.000 0.491 50 E N -1.680 118.127 120.200 -0.655 0.000 2.416 50 E HA 0.707 5.007 4.350 -0.083 0.000 0.280 50 E C -1.800 174.670 176.600 -0.217 0.000 1.055 50 E CA -1.012 55.120 56.400 -0.446 0.000 0.825 50 E CB 2.466 32.144 29.700 -0.037 0.000 1.312 50 E HN 0.884 nan 8.360 nan 0.000 0.452 51 I N 1.423 122.007 120.570 0.022 0.000 2.656 51 I HA 0.330 4.450 4.170 -0.083 0.000 0.292 51 I C -1.848 174.216 176.117 -0.089 0.000 1.144 51 I CA -1.355 59.994 61.300 0.082 0.000 1.038 51 I CB 2.011 40.015 38.000 0.007 0.000 1.244 51 I HN 0.605 nan 8.210 nan 0.000 0.420 52 L N 10.297 131.154 121.223 -0.610 0.000 2.287 52 L HA 0.572 4.862 4.340 -0.083 0.000 0.280 52 L C -2.137 174.410 176.870 -0.539 0.000 1.055 52 L CA -1.906 52.337 54.840 -0.994 0.000 0.863 52 L CB 0.628 41.633 42.059 -1.757 0.000 1.245 52 L HN 0.379 nan 8.230 nan 0.000 0.432 53 P HA -0.136 nan 4.420 nan 0.000 0.216 53 P C 1.446 178.581 177.300 -0.275 0.000 1.150 53 P CA 1.630 64.478 63.100 -0.420 0.000 0.843 53 P CB 0.228 31.327 31.700 -1.002 0.000 0.787 54 G N -0.488 108.140 108.800 -0.286 0.000 2.440 54 G HA2 -0.268 3.642 3.960 -0.083 0.000 0.218 54 G HA3 -0.268 3.642 3.960 -0.083 0.000 0.218 54 G C 1.570 176.402 174.900 -0.112 0.000 1.154 54 G CA 1.480 46.488 45.100 -0.153 0.000 0.767 54 G HN 0.425 nan 8.290 nan 0.000 0.552 55 S N -1.263 114.344 115.700 -0.155 0.000 2.475 55 S HA 0.386 4.806 4.470 -0.083 0.000 0.224 55 S C 1.823 176.389 174.600 -0.057 0.000 1.042 55 S CA 1.048 59.191 58.200 -0.096 0.000 0.935 55 S CB 0.204 63.337 63.200 -0.113 0.000 0.801 55 S HN 1.581 nan 8.310 nan 0.000 0.509 56 G N 1.320 110.069 108.800 -0.085 0.000 2.132 56 G HA2 -0.221 3.689 3.960 -0.083 0.000 0.228 56 G HA3 -0.221 3.689 3.960 -0.083 0.000 0.228 56 G C -0.030 174.881 174.900 0.018 0.000 1.000 56 G CA 0.039 45.130 45.100 -0.015 0.000 0.693 56 G HN 0.605 nan 8.290 nan 0.000 0.515 57 S N 0.102 115.782 115.700 -0.034 0.000 2.531 57 S HA 0.577 4.997 4.470 -0.083 0.000 0.279 57 S C 0.346 175.057 174.600 0.186 0.000 1.305 57 S CA 0.696 58.947 58.200 0.084 0.000 1.058 57 S CB 1.805 65.058 63.200 0.090 0.000 0.899 57 S HN 0.645 nan 8.310 nan 0.000 0.493 58 T N 3.706 118.419 114.554 0.265 0.000 2.861 58 T HA 0.446 4.746 4.350 -0.083 0.000 0.287 58 T C -1.249 173.562 174.700 0.185 0.000 1.003 58 T CA -0.883 61.361 62.100 0.240 0.000 0.977 58 T CB 0.405 69.437 68.868 0.273 0.000 0.996 58 T HN 0.540 nan 8.240 nan 0.000 0.448 59 N N 3.222 121.941 118.700 0.032 0.000 2.296 59 N HA 0.451 5.141 4.740 -0.083 0.000 0.294 59 N C -1.623 173.858 175.510 -0.049 0.000 1.033 59 N CA -0.328 52.771 53.050 0.082 0.000 0.839 59 N CB 1.705 40.239 38.487 0.079 0.000 1.395 59 N HN 0.530 nan 8.380 nan 0.000 0.479 60 Y N -0.324 120.159 120.300 0.306 0.000 2.598 60 Y HA 0.303 4.803 4.550 -0.084 0.000 0.340 60 Y C 0.639 176.787 175.900 0.414 0.000 1.038 60 Y CA -0.805 57.491 58.100 0.325 0.000 1.100 60 Y CB 1.218 39.821 38.460 0.238 0.000 1.281 60 Y HN 0.406 nan 8.280 nan 0.000 0.488 61 H N 2.031 121.441 119.070 0.567 0.000 2.525 61 H HA 0.134 4.640 4.556 -0.083 0.000 0.339 61 H C 0.512 176.079 175.328 0.398 0.000 1.109 61 H CA 0.145 56.520 56.048 0.545 0.000 1.352 61 H CB 1.226 31.398 29.762 0.683 0.000 1.461 61 H HN 0.910 nan 8.280 nan 0.000 0.533 62 E N 3.290 123.541 120.200 0.085 0.000 2.136 62 E HA -0.273 4.027 4.350 -0.083 0.000 0.208 62 E C 1.832 178.501 176.600 0.116 0.000 1.035 62 E CA 1.217 57.660 56.400 0.072 0.000 0.838 62 E CB 0.167 29.848 29.700 -0.033 0.000 0.748 62 E HN 0.558 nan 8.360 nan 0.000 0.459 63 R N -0.412 120.205 120.500 0.194 0.000 2.241 63 R HA -0.085 4.205 4.340 -0.083 0.000 0.224 63 R C 1.399 177.518 176.300 -0.302 0.000 1.101 63 R CA 0.941 57.005 56.100 -0.060 0.000 0.995 63 R CB -0.197 30.022 30.300 -0.134 0.000 0.870 63 R HN 0.277 nan 8.270 nan 0.000 0.463 64 F N 0.870 120.931 119.950 0.186 0.000 2.746 64 F HA 0.166 4.643 4.527 -0.084 0.000 0.320 64 F C 0.515 176.313 175.800 -0.004 0.000 1.097 64 F CA -0.681 57.383 58.000 0.106 0.000 1.195 64 F CB 0.320 39.418 39.000 0.164 0.000 1.056 64 F HN -0.190 nan 8.300 nan 0.000 0.562 65 K N 0.420 120.890 120.400 0.115 0.000 2.412 65 K HA 0.458 4.728 4.320 -0.083 0.000 0.284 65 K C 1.072 177.577 176.600 -0.158 0.000 1.046 65 K CA 0.814 57.018 56.287 -0.137 0.000 0.999 65 K CB 0.461 32.934 32.500 -0.044 0.000 0.941 65 K HN 0.298 nan 8.250 nan 0.000 0.474 66 G N 3.020 111.663 108.800 -0.261 0.000 2.254 66 G HA2 -0.334 3.576 3.960 -0.083 0.000 0.225 66 G HA3 -0.334 3.576 3.960 -0.083 0.000 0.225 66 G C 0.940 175.768 174.900 -0.119 0.000 1.003 66 G CA 0.427 45.426 45.100 -0.168 0.000 0.622 66 G HN 0.646 nan 8.290 nan 0.000 0.507 67 K N 1.276 121.635 120.400 -0.068 0.000 2.308 67 K HA 0.715 4.985 4.320 -0.083 0.000 0.197 67 K C 1.017 177.584 176.600 -0.055 0.000 1.049 67 K CA 1.605 57.885 56.287 -0.012 0.000 0.991 67 K CB 0.155 32.710 32.500 0.093 0.000 0.836 67 K HN 1.129 nan 8.250 nan 0.000 0.500 68 A N -0.398 122.346 122.820 -0.126 0.000 2.374 68 A HA 0.722 4.991 4.320 -0.083 0.000 0.317 68 A C -1.061 176.276 177.584 -0.412 0.000 1.094 68 A CA -0.588 51.276 52.037 -0.290 0.000 0.765 68 A CB 1.668 20.481 19.000 -0.312 0.000 1.268 68 A HN 0.119 nan 8.150 nan 0.000 0.438 69 T N 1.585 115.869 114.554 -0.449 0.000 2.991 69 T HA 0.596 4.896 4.350 -0.083 0.000 0.303 69 T C -1.417 173.074 174.700 -0.348 0.000 1.015 69 T CA 0.001 61.928 62.100 -0.288 0.000 1.007 69 T CB 0.287 69.047 68.868 -0.180 0.000 1.034 69 T HN 0.362 nan 8.240 nan 0.000 0.446 70 F N 2.089 122.115 119.950 0.126 0.000 2.492 70 F HA 0.789 5.266 4.527 -0.084 0.000 0.327 70 F C 1.008 176.856 175.800 0.080 0.000 1.079 70 F CA -0.665 57.336 58.000 0.001 0.000 0.967 70 F CB 2.106 41.077 39.000 -0.047 0.000 1.169 70 F HN 0.569 nan 8.300 nan 0.000 0.472 71 T N -0.907 113.836 114.554 0.315 0.000 2.787 71 T HA 0.927 5.227 4.350 -0.083 0.000 0.297 71 T C -1.322 173.579 174.700 0.335 0.000 1.221 71 T CA -1.059 61.197 62.100 0.261 0.000 1.006 71 T CB 1.823 70.805 68.868 0.190 0.000 1.328 71 T HN 0.987 nan 8.240 nan 0.000 0.509 72 A N 0.672 123.674 122.820 0.304 0.000 2.488 72 A HA 0.666 4.936 4.320 -0.083 0.000 0.298 72 A C -1.682 176.114 177.584 0.354 0.000 1.044 72 A CA -0.687 51.569 52.037 0.365 0.000 0.693 72 A CB 1.774 20.930 19.000 0.261 0.000 1.272 72 A HN 0.836 nan 8.150 nan 0.000 0.402 73 D N 2.368 122.998 120.400 0.385 0.000 2.443 73 D HA 0.364 4.954 4.640 -0.083 0.000 0.221 73 D C 1.322 177.758 176.300 0.227 0.000 1.097 73 D CA 0.323 54.487 54.000 0.272 0.000 0.865 73 D CB 0.989 41.958 40.800 0.281 0.000 1.034 73 D HN 0.434 nan 8.370 nan 0.000 0.511 74 T N 1.010 115.709 114.554 0.242 0.000 2.778 74 T HA -0.193 4.107 4.350 -0.083 0.000 0.269 74 T C 1.712 176.461 174.700 0.083 0.000 1.050 74 T CA 1.666 63.914 62.100 0.246 0.000 1.137 74 T CB -0.167 68.806 68.868 0.176 0.000 0.860 74 T HN 0.451 nan 8.240 nan 0.000 0.468 75 S N 1.418 117.140 115.700 0.038 0.000 2.527 75 S HA 0.065 4.485 4.470 -0.083 0.000 0.222 75 S C 1.786 176.344 174.600 -0.070 0.000 0.985 75 S CA 0.395 58.588 58.200 -0.011 0.000 0.921 75 S CB -0.193 63.012 63.200 0.009 0.000 0.772 75 S HN 0.615 nan 8.310 nan 0.000 0.529 76 S N 0.099 115.732 115.700 -0.112 0.000 2.629 76 S HA 0.359 4.779 4.470 -0.083 0.000 0.236 76 S C 0.349 174.742 174.600 -0.345 0.000 1.010 76 S CA -0.117 57.986 58.200 -0.160 0.000 0.981 76 S CB -0.084 63.073 63.200 -0.071 0.000 0.919 76 S HN 0.272 nan 8.310 nan 0.000 0.514 77 S N 1.444 116.776 115.700 -0.612 0.000 3.631 77 S HA -0.126 4.294 4.470 -0.083 0.000 0.366 77 S C -0.040 173.901 174.600 -1.099 0.000 0.993 77 S CA 0.932 58.298 58.200 -1.389 0.000 1.167 77 S CB -2.179 60.474 63.200 -0.912 0.000 0.909 77 S HN 0.781 nan 8.310 nan 0.000 0.478 78 T N 1.006 115.175 114.554 -0.642 0.000 2.863 78 T HA 0.777 5.077 4.350 -0.083 0.000 0.285 78 T C 0.024 174.744 174.700 0.034 0.000 1.009 78 T CA -0.069 61.848 62.100 -0.306 0.000 0.989 78 T CB 2.043 70.697 68.868 -0.356 0.000 1.004 78 T HN 0.603 nan 8.240 nan 0.000 0.455 79 A N 2.199 125.048 122.820 0.049 0.000 2.337 79 A HA 0.866 5.136 4.320 -0.083 0.000 0.331 79 A C -1.677 175.931 177.584 0.041 0.000 1.137 79 A CA -0.720 51.467 52.037 0.249 0.000 0.807 79 A CB 0.846 20.091 19.000 0.408 0.000 1.250 79 A HN 0.807 nan 8.150 nan 0.000 0.468 80 Y N -0.002 120.486 120.300 0.312 0.000 2.477 80 Y HA 0.611 5.111 4.550 -0.083 0.000 0.347 80 Y C -0.039 175.814 175.900 -0.078 0.000 0.981 80 Y CA -0.499 57.683 58.100 0.137 0.000 1.033 80 Y CB 2.451 40.952 38.460 0.068 0.000 1.245 80 Y HN 0.719 nan 8.280 nan 0.000 0.455 81 M N 3.689 123.124 119.600 -0.274 0.000 2.181 81 M HA 0.415 4.845 4.480 -0.083 0.000 0.323 81 M C -1.469 174.631 176.300 -0.333 0.000 1.004 81 M CA -0.491 54.484 55.300 -0.541 0.000 0.941 81 M CB 1.424 33.277 32.600 -1.245 0.000 1.579 81 M HN 0.811 nan 8.290 nan 0.000 0.427 82 Q N 4.074 123.699 119.800 -0.291 0.000 2.293 82 Q HA 0.566 4.856 4.340 -0.083 0.000 0.261 82 Q C -2.090 173.752 176.000 -0.263 0.000 0.960 82 Q CA -0.782 54.888 55.803 -0.222 0.000 0.882 82 Q CB 1.832 30.475 28.738 -0.158 0.000 1.275 82 Q HN 0.782 nan 8.270 nan 0.000 0.445 83 L N 4.950 126.040 121.223 -0.223 0.000 2.333 83 L HA 0.491 4.781 4.340 -0.083 0.000 0.280 83 L C -1.055 175.743 176.870 -0.120 0.000 1.004 83 L CA -0.249 54.480 54.840 -0.185 0.000 0.820 83 L CB 1.629 43.544 42.059 -0.239 0.000 1.247 83 L HN 0.758 nan 8.230 nan 0.000 0.416 84 N N 1.277 119.925 118.700 -0.087 0.000 2.292 84 N HA 0.395 5.085 4.740 -0.083 0.000 0.303 84 N C -0.741 174.746 175.510 -0.039 0.000 1.140 84 N CA -0.568 52.442 53.050 -0.065 0.000 0.788 84 N CB 1.765 40.208 38.487 -0.073 0.000 1.361 84 N HN 0.439 nan 8.380 nan 0.000 0.489 85 S N -0.386 115.296 115.700 -0.031 0.000 3.797 85 S HA -0.142 4.278 4.470 -0.083 0.000 0.374 85 S C 0.150 174.749 174.600 -0.003 0.000 0.970 85 S CA -0.065 58.125 58.200 -0.018 0.000 1.177 85 S CB -1.921 61.266 63.200 -0.021 0.000 0.891 85 S HN 0.531 nan 8.310 nan 0.000 0.491 86 L N 1.852 123.075 121.223 -0.000 0.000 2.513 86 L HA 0.277 4.567 4.340 -0.083 0.000 0.272 86 L C 1.282 178.171 176.870 0.031 0.000 1.187 86 L CA 0.480 55.332 54.840 0.020 0.000 0.895 86 L CB 0.137 42.205 42.059 0.016 0.000 1.147 86 L HN 0.551 nan 8.230 nan 0.000 0.483 87 T N -2.135 112.447 114.554 0.047 0.000 2.883 87 T HA 0.289 4.589 4.350 -0.083 0.000 0.284 87 T C 1.096 175.836 174.700 0.066 0.000 1.041 87 T CA -0.205 61.922 62.100 0.045 0.000 1.007 87 T CB 1.466 70.354 68.868 0.034 0.000 1.220 87 T HN 0.537 nan 8.240 nan 0.000 0.552 88 S N 0.189 115.926 115.700 0.062 0.000 2.400 88 S HA -0.160 4.260 4.470 -0.083 0.000 0.232 88 S C 1.417 176.074 174.600 0.095 0.000 1.025 88 S CA 1.288 59.535 58.200 0.079 0.000 0.993 88 S CB -0.816 62.421 63.200 0.063 0.000 0.808 88 S HN 0.786 nan 8.310 nan 0.000 0.478 89 E N 1.439 121.689 120.200 0.083 0.000 2.478 89 E HA 0.030 4.330 4.350 -0.083 0.000 0.198 89 E C 0.718 177.400 176.600 0.137 0.000 1.046 89 E CA 0.699 57.153 56.400 0.091 0.000 0.870 89 E CB -0.335 29.401 29.700 0.060 0.000 0.818 89 E HN 0.538 nan 8.360 nan 0.000 0.527 90 D N -0.440 120.054 120.400 0.156 0.000 2.340 90 D HA 0.049 4.639 4.640 -0.083 0.000 0.220 90 D C -0.288 176.180 176.300 0.279 0.000 1.039 90 D CA 0.210 54.351 54.000 0.235 0.000 0.866 90 D CB 0.213 41.117 40.800 0.175 0.000 0.913 90 D HN -0.092 nan 8.370 nan 0.000 0.523 91 S N 0.195 116.016 115.700 0.202 0.000 2.531 91 S HA 0.584 5.004 4.470 -0.083 0.000 0.279 91 S C 0.616 175.321 174.600 0.175 0.000 1.305 91 S CA -0.040 58.279 58.200 0.197 0.000 1.058 91 S CB 1.382 64.679 63.200 0.162 0.000 0.899 91 S HN 0.346 nan 8.310 nan 0.000 0.493 92 G N 0.941 109.838 108.800 0.163 0.000 2.325 92 G HA2 0.416 4.326 3.960 -0.083 0.000 0.295 92 G HA3 0.416 4.326 3.960 -0.083 0.000 0.295 92 G C -1.848 173.030 174.900 -0.036 0.000 1.274 92 G CA -0.696 44.408 45.100 0.006 0.000 0.857 92 G HN 0.667 nan 8.290 nan 0.000 0.499 93 V N 0.391 120.191 119.914 -0.190 0.000 2.448 93 V HA 0.596 4.666 4.120 -0.083 0.000 0.295 93 V C -1.264 174.564 176.094 -0.444 0.000 1.025 93 V CA -0.699 61.468 62.300 -0.222 0.000 0.859 93 V CB 1.054 32.745 31.823 -0.220 0.000 0.988 93 V HN 0.580 nan 8.190 nan 0.000 0.431 94 Y N 3.832 123.996 120.300 -0.226 0.000 2.335 94 Y HA 0.654 5.154 4.550 -0.083 0.000 0.338 94 Y C -0.411 175.376 175.900 -0.187 0.000 0.977 94 Y CA -0.562 57.486 58.100 -0.087 0.000 1.114 94 Y CB 1.468 39.965 38.460 0.061 0.000 1.182 94 Y HN 0.550 nan 8.280 nan 0.000 0.463 95 Y N 1.865 122.302 120.300 0.229 0.000 2.446 95 Y HA 0.574 5.073 4.550 -0.086 0.000 0.338 95 Y C 0.184 175.975 175.900 -0.183 0.000 1.055 95 Y CA -1.333 56.811 58.100 0.073 0.000 1.101 95 Y CB 1.316 39.855 38.460 0.132 0.000 1.221 95 Y HN 0.681 nan 8.280 nan 0.000 0.460 96 c N 3.182 121.584 118.600 -0.330 0.000 2.454 96 c HA 1.006 5.526 4.570 -0.083 0.000 0.336 96 c C -0.521 173.143 174.090 -0.709 0.000 1.189 96 c CA -1.031 54.721 56.329 -0.962 0.000 1.877 96 c CB -0.135 41.491 42.510 -1.473 0.000 2.348 96 c HN 0.913 nan 8.230 nan 0.000 0.508 97 L N -0.989 119.731 121.223 -0.838 0.000 2.801 97 L HA 0.729 5.019 4.340 -0.083 0.000 0.264 97 L C -1.112 175.383 176.870 -0.626 0.000 1.086 97 L CA -0.624 53.746 54.840 -0.785 0.000 0.920 97 L CB 1.243 42.440 42.059 -1.436 0.000 1.529 97 L HN 0.707 nan 8.230 nan 0.000 0.399 98 H N -0.520 118.422 119.070 -0.213 0.000 2.600 98 H HA 0.711 5.217 4.556 -0.084 0.000 0.357 98 H C -0.794 174.511 175.328 -0.038 0.000 1.106 98 H CA -0.444 55.576 56.048 -0.047 0.000 1.193 98 H CB 2.445 32.278 29.762 0.119 0.000 1.594 98 H HN 0.970 nan 8.280 nan 0.000 0.526 99 G N 2.840 111.692 108.800 0.088 0.000 4.465 99 G HA2 0.307 4.217 3.960 -0.083 0.000 0.330 99 G HA3 0.307 4.217 3.960 -0.083 0.000 0.330 99 G C -0.550 174.289 174.900 -0.101 0.000 1.475 99 G CA -0.710 44.393 45.100 0.006 0.000 0.955 99 G HN 0.693 nan 8.290 nan 0.000 0.516 100 N N -1.717 116.885 118.700 -0.163 0.000 2.774 100 N HA 0.377 5.067 4.740 -0.083 0.000 0.264 100 N C -0.007 175.336 175.510 -0.278 0.000 1.415 100 N CA -1.123 51.736 53.050 -0.319 0.000 0.815 100 N CB 1.036 39.369 38.487 -0.257 0.000 1.514 100 N HN -0.105 nan 8.380 nan 0.000 0.523 101 Y N -0.754 119.474 120.300 -0.120 0.000 2.616 101 Y HA 0.085 4.585 4.550 -0.084 0.000 0.296 101 Y C 0.599 176.417 175.900 -0.137 0.000 1.154 101 Y CA 0.434 58.475 58.100 -0.097 0.000 1.325 101 Y CB -0.252 38.170 38.460 -0.063 0.000 1.007 101 Y HN 0.590 nan 8.280 nan 0.000 0.542 102 D N -0.934 119.366 120.400 -0.167 0.000 2.277 102 D HA 0.081 4.671 4.640 -0.083 0.000 0.209 102 D C -0.355 175.849 176.300 -0.159 0.000 0.970 102 D CA 0.900 54.768 54.000 -0.221 0.000 0.874 102 D CB 0.233 40.785 40.800 -0.414 0.000 0.982 102 D HN 0.225 nan 8.370 nan 0.000 0.504 103 F N -1.121 118.742 119.950 -0.145 0.000 2.672 103 F HA 0.342 4.819 4.527 -0.084 0.000 0.311 103 F C -1.447 174.296 175.800 -0.094 0.000 1.113 103 F CA -1.573 56.334 58.000 -0.155 0.000 0.996 103 F CB 0.803 39.626 39.000 -0.295 0.000 1.286 103 F HN -0.277 nan 8.300 nan 0.000 0.441 104 D N -0.498 120.039 120.400 0.229 0.000 2.804 104 D HA 0.397 4.987 4.640 -0.083 0.000 0.308 104 D C 0.424 176.922 176.300 0.330 0.000 1.371 104 D CA -0.370 53.774 54.000 0.240 0.000 0.823 104 D CB 0.839 41.743 40.800 0.174 0.000 1.126 104 D HN 0.944 nan 8.370 nan 0.000 0.467 105 G N -0.052 108.950 108.800 0.336 0.000 2.483 105 G HA2 0.350 4.260 3.960 -0.083 0.000 0.248 105 G HA3 0.350 4.260 3.960 -0.083 0.000 0.248 105 G C -0.879 174.220 174.900 0.331 0.000 1.248 105 G CA -0.534 44.748 45.100 0.303 0.000 0.838 105 G HN 0.117 nan 8.290 nan 0.000 0.566 106 W N -0.111 121.188 121.300 -0.002 0.000 2.736 106 W HA 0.643 5.256 4.660 -0.079 0.000 0.355 106 W C 0.585 177.095 176.519 -0.014 0.000 1.102 106 W CA -0.437 56.884 57.345 -0.040 0.000 1.164 106 W CB 1.674 31.091 29.460 -0.072 0.000 1.422 106 W HN 0.778 nan 8.180 nan 0.000 0.572 107 G N 0.258 109.189 108.800 0.219 0.000 2.522 107 G HA2 0.301 4.211 3.960 -0.083 0.000 0.304 107 G HA3 0.301 4.211 3.960 -0.083 0.000 0.304 107 G C -0.028 175.066 174.900 0.323 0.000 1.210 107 G CA -0.292 44.908 45.100 0.168 0.000 0.960 107 G HN 0.377 nan 8.290 nan 0.000 0.497 108 Q N -0.735 119.194 119.800 0.216 0.000 2.432 108 Q HA 0.324 4.614 4.340 -0.083 0.000 0.205 108 Q C 0.999 177.107 176.000 0.180 0.000 0.945 108 Q CA 0.996 56.943 55.803 0.240 0.000 0.924 108 Q CB -0.374 28.437 28.738 0.121 0.000 1.016 108 Q HN 1.521 nan 8.270 nan 0.000 0.503 109 G N -0.861 107.957 108.800 0.030 0.000 2.675 109 G HA2 -0.123 3.787 3.960 -0.083 0.000 0.686 109 G HA3 -0.123 3.787 3.960 -0.083 0.000 0.686 109 G C -0.837 174.010 174.900 -0.087 0.000 1.215 109 G CA -0.393 44.540 45.100 -0.277 0.000 0.777 109 G HN 0.101 nan 8.290 nan 0.000 0.638 110 T N 2.076 116.607 114.554 -0.040 0.000 2.786 110 T HA 0.656 4.956 4.350 -0.083 0.000 0.283 110 T C 0.416 175.155 174.700 0.064 0.000 0.992 110 T CA 0.009 62.132 62.100 0.039 0.000 0.954 110 T CB 1.376 70.299 68.868 0.092 0.000 0.934 110 T HN 0.850 nan 8.240 nan 0.000 0.440 111 T N 3.866 118.446 114.554 0.045 0.000 2.817 111 T HA 0.512 4.812 4.350 -0.083 0.000 0.293 111 T C -0.306 174.458 174.700 0.106 0.000 0.964 111 T CA -0.631 61.509 62.100 0.068 0.000 1.085 111 T CB 0.757 69.643 68.868 0.030 0.000 0.921 111 T HN 0.289 nan 8.240 nan 0.000 0.502 112 L N 3.350 124.675 121.223 0.170 0.000 2.341 112 L HA 0.570 4.859 4.340 -0.083 0.000 0.278 112 L C -0.368 176.592 176.870 0.149 0.000 1.005 112 L CA -0.054 54.878 54.840 0.154 0.000 0.818 112 L CB 1.874 44.051 42.059 0.197 0.000 1.259 112 L HN 0.681 nan 8.230 nan 0.000 0.418 113 T N 4.103 118.731 114.554 0.124 0.000 2.812 113 T HA 0.512 4.812 4.350 -0.083 0.000 0.282 113 T C -0.765 174.025 174.700 0.151 0.000 0.990 113 T CA -0.406 61.782 62.100 0.148 0.000 0.960 113 T CB 1.511 70.459 68.868 0.133 0.000 0.948 113 T HN 0.257 nan 8.240 nan 0.000 0.438 114 V N 4.402 124.408 119.914 0.153 0.000 2.277 114 V HA 0.636 4.706 4.120 -0.083 0.000 0.269 114 V C -0.041 176.133 176.094 0.134 0.000 1.036 114 V CA -0.450 61.924 62.300 0.124 0.000 0.821 114 V CB 0.136 32.019 31.823 0.099 0.000 1.052 114 V HN 1.101 nan 8.190 nan 0.000 0.462 115 S N 2.132 117.919 115.700 0.146 0.000 2.596 115 S HA 0.459 4.879 4.470 -0.083 0.000 0.270 115 S C 0.331 174.953 174.600 0.037 0.000 1.155 115 S CA -0.066 58.194 58.200 0.098 0.000 0.827 115 S CB 1.918 65.222 63.200 0.173 0.000 1.130 115 S HN 0.581 nan 8.310 nan 0.000 0.467 116 S N -0.358 115.309 115.700 -0.054 0.000 2.540 116 S HA 0.509 4.929 4.470 -0.083 0.000 0.218 116 S C 0.784 175.286 174.600 -0.162 0.000 0.977 116 S CA 0.021 58.177 58.200 -0.074 0.000 0.918 116 S CB -0.283 62.880 63.200 -0.063 0.000 0.806 116 S HN 1.267 nan 8.310 nan 0.000 0.496 117 A N 2.297 124.896 122.820 -0.368 0.000 2.440 117 A HA 0.396 4.666 4.320 -0.083 0.000 0.251 117 A C 0.380 177.743 177.584 -0.369 0.000 1.089 117 A CA -0.444 51.257 52.037 -0.561 0.000 0.779 117 A CB 0.188 18.459 19.000 -1.214 0.000 1.022 117 A HN 0.416 nan 8.150 nan 0.000 0.492 118 K N 1.052 121.344 120.400 -0.180 0.000 2.336 118 K HA 0.147 4.417 4.320 -0.083 0.000 0.262 118 K C -0.018 176.667 176.600 0.142 0.000 0.992 118 K CA 0.273 56.556 56.287 -0.006 0.000 0.927 118 K CB 0.266 32.765 32.500 -0.002 0.000 0.956 118 K HN 0.684 nan 8.250 nan 0.000 0.495 119 T N 2.789 117.468 114.554 0.208 0.000 2.754 119 T HA 0.032 4.332 4.350 -0.083 0.000 0.282 119 T C -0.216 174.621 174.700 0.230 0.000 0.923 119 T CA 0.208 62.483 62.100 0.291 0.000 1.164 119 T CB -0.075 68.920 68.868 0.212 0.000 0.873 119 T HN 0.381 nan 8.240 nan 0.000 0.537 120 T N 7.278 121.991 114.554 0.266 0.000 2.758 120 T HA 0.395 4.695 4.350 -0.083 0.000 0.285 120 T C -2.420 172.347 174.700 0.111 0.000 0.981 120 T CA -1.577 60.614 62.100 0.152 0.000 0.965 120 T CB 1.413 70.348 68.868 0.113 0.000 0.927 120 T HN 0.207 nan 8.240 nan 0.000 0.448 121 P HA 0.217 nan 4.420 nan 0.000 0.271 121 P C -2.347 174.897 177.300 -0.094 0.000 1.218 121 P CA -1.244 61.833 63.100 -0.039 0.000 0.780 121 P CB -0.100 31.613 31.700 0.022 0.000 0.901 122 P HA 0.159 nan 4.420 nan 0.000 0.278 122 P C -0.833 176.389 177.300 -0.131 0.000 1.258 122 P CA -0.208 62.841 63.100 -0.086 0.000 0.811 122 P CB 0.856 32.498 31.700 -0.096 0.000 1.063 123 S N -0.075 115.516 115.700 -0.182 0.000 2.525 123 S HA 0.448 4.868 4.470 -0.083 0.000 0.290 123 S C -0.207 174.052 174.600 -0.569 0.000 1.152 123 S CA -0.611 57.353 58.200 -0.395 0.000 1.072 123 S CB 0.973 63.906 63.200 -0.445 0.000 1.027 123 S HN 0.221 nan 8.310 nan 0.000 0.500 124 V N 3.837 123.409 119.914 -0.570 0.000 2.444 124 V HA 0.426 4.496 4.120 -0.083 0.000 0.294 124 V C -1.543 174.325 176.094 -0.376 0.000 1.022 124 V CA -0.667 61.402 62.300 -0.384 0.000 0.850 124 V CB 0.750 32.449 31.823 -0.207 0.000 0.992 124 V HN 0.785 nan 8.190 nan 0.000 0.426 125 Y N 6.166 126.477 120.300 0.017 0.000 2.341 125 Y HA 0.568 5.067 4.550 -0.084 0.000 0.338 125 Y C -2.114 173.807 175.900 0.035 0.000 0.965 125 Y CA -3.210 54.906 58.100 0.025 0.000 1.108 125 Y CB 1.930 40.409 38.460 0.032 0.000 1.180 125 Y HN 0.422 nan 8.280 nan 0.000 0.458 126 P HA 0.310 nan 4.420 nan 0.000 0.277 126 P C -1.021 176.371 177.300 0.153 0.000 1.240 126 P CA -0.258 62.931 63.100 0.147 0.000 0.798 126 P CB 1.704 33.475 31.700 0.118 0.000 0.979 127 L N 1.592 122.915 121.223 0.167 0.000 2.377 127 L HA 0.643 4.933 4.340 -0.083 0.000 0.270 127 L C 0.080 177.027 176.870 0.128 0.000 0.991 127 L CA -0.651 54.272 54.840 0.138 0.000 0.851 127 L CB 1.604 43.753 42.059 0.151 0.000 1.218 127 L HN 0.397 nan 8.230 nan 0.000 0.420 128 A N 4.151 127.027 122.820 0.092 0.000 2.356 128 A HA 0.880 5.150 4.320 -0.083 0.000 0.323 128 A C -1.763 175.852 177.584 0.052 0.000 1.119 128 A CA -0.987 51.094 52.037 0.074 0.000 0.790 128 A CB 1.212 20.253 19.000 0.068 0.000 1.273 128 A HN 0.594 nan 8.150 nan 0.000 0.452 129 P HA 0.143 nan 4.420 nan 0.000 0.220 129 P C 1.238 178.552 177.300 0.022 0.000 1.154 129 P CA 1.345 64.462 63.100 0.028 0.000 0.837 129 P CB 0.305 32.019 31.700 0.023 0.000 0.815 130 G N 0.732 109.546 108.800 0.024 0.000 5.206 130 G HA2 -0.283 3.627 3.960 -0.083 0.000 0.328 130 G HA3 -0.283 3.627 3.960 -0.083 0.000 0.328 130 G C 0.394 175.303 174.900 0.015 0.000 1.382 130 G CA 0.494 45.605 45.100 0.019 0.000 0.994 130 G HN 0.434 nan 8.290 nan 0.000 0.800 131 S N 2.424 118.131 115.700 0.012 0.000 3.483 131 S HA 0.601 5.021 4.470 -0.083 0.000 0.274 131 S C 0.563 175.169 174.600 0.009 0.000 1.289 131 S CA 0.506 58.711 58.200 0.009 0.000 0.938 131 S CB 0.958 64.162 63.200 0.007 0.000 1.453 131 S HN 1.522 nan 8.310 nan 0.000 0.494 132 A N 2.820 125.645 122.820 0.009 0.000 2.899 132 A HA 0.493 4.763 4.320 -0.083 0.000 0.287 132 A C 0.874 178.461 177.584 0.005 0.000 1.715 132 A CA -0.558 51.484 52.037 0.008 0.000 1.393 132 A CB -0.666 18.339 19.000 0.008 0.000 1.070 132 A HN 0.817 nan 8.150 nan 0.000 0.587 133 A N 3.624 126.447 122.820 0.005 0.000 2.545 133 A HA 0.305 4.575 4.320 -0.083 0.000 0.297 133 A C 0.618 178.203 177.584 0.002 0.000 1.340 133 A CA -0.382 51.657 52.037 0.003 0.000 1.016 133 A CB -0.162 18.839 19.000 0.002 0.000 1.122 133 A HN 0.723 nan 8.150 nan 0.000 0.537 134 Q N 2.433 122.235 119.800 0.002 0.000 2.841 134 Q HA -0.087 4.203 4.340 -0.083 0.000 0.330 134 Q C 1.537 177.538 176.000 0.001 0.000 1.136 134 Q CA 1.148 56.952 55.803 0.002 0.000 1.129 134 Q CB -0.531 28.208 28.738 0.002 0.000 0.992 134 Q HN 0.918 nan 8.270 nan 0.000 0.411 135 T N 0.554 115.108 114.554 0.001 0.000 2.720 135 T HA -0.187 4.113 4.350 -0.083 0.000 0.268 135 T C 0.783 175.483 174.700 0.000 0.000 1.037 135 T CA 1.656 63.757 62.100 0.000 0.000 1.144 135 T CB 0.005 68.873 68.868 0.001 0.000 0.864 135 T HN 0.703 nan 8.240 nan 0.000 0.444 136 N N -0.419 118.281 118.700 0.000 0.000 3.524 136 N HA 0.076 4.766 4.740 -0.083 0.000 0.373 136 N C -0.400 175.110 175.510 -0.000 0.000 1.407 136 N CA -0.149 52.901 53.050 0.000 0.000 0.829 136 N CB -0.034 38.453 38.487 0.000 0.000 2.461 136 N HN 0.008 nan 8.380 nan 0.000 0.468 137 S N -0.600 115.099 115.700 -0.001 0.000 2.679 137 S HA 0.360 4.780 4.470 -0.083 0.000 0.233 137 S C -0.030 174.568 174.600 -0.004 0.000 0.951 137 S CA -0.191 58.008 58.200 -0.002 0.000 0.973 137 S CB -0.615 62.584 63.200 -0.002 0.000 0.778 137 S HN 0.320 nan 8.310 nan 0.000 0.477 138 M N 1.571 121.169 119.600 -0.004 0.000 2.393 138 M HA 0.471 4.901 4.480 -0.083 0.000 0.316 138 M C -0.704 175.592 176.300 -0.007 0.000 1.087 138 M CA -0.551 54.745 55.300 -0.007 0.000 0.937 138 M CB 1.850 34.446 32.600 -0.007 0.000 1.668 138 M HN -0.060 nan 8.290 nan 0.000 0.438 139 V N 2.885 122.792 119.914 -0.012 0.000 2.483 139 V HA 0.646 4.716 4.120 -0.083 0.000 0.295 139 V C -0.491 175.590 176.094 -0.022 0.000 1.035 139 V CA 0.042 62.336 62.300 -0.010 0.000 0.896 139 V CB 2.060 33.880 31.823 -0.006 0.000 0.986 139 V HN 0.977 nan 8.190 nan 0.000 0.447 140 T N 7.916 122.462 114.554 -0.014 0.000 2.856 140 T HA 0.701 5.001 4.350 -0.083 0.000 0.283 140 T C -0.568 174.128 174.700 -0.006 0.000 1.008 140 T CA -0.307 61.780 62.100 -0.022 0.000 0.997 140 T CB 1.332 70.200 68.868 0.000 0.000 0.992 140 T HN 0.534 nan 8.240 nan 0.000 0.454 141 L N 1.030 122.234 121.223 -0.032 0.000 2.283 141 L HA 0.976 5.266 4.340 -0.083 0.000 0.259 141 L C 0.439 177.366 176.870 0.096 0.000 1.027 141 L CA -1.015 53.845 54.840 0.033 0.000 0.828 141 L CB 2.343 44.413 42.059 0.017 0.000 1.380 141 L HN 0.858 nan 8.230 nan 0.000 0.425 142 G N -0.857 108.121 108.800 0.297 0.000 2.600 142 G HA2 0.565 4.475 3.960 -0.083 0.000 0.293 142 G HA3 0.565 4.475 3.960 -0.083 0.000 0.293 142 G C -2.276 172.924 174.900 0.500 0.000 1.408 142 G CA -0.351 45.033 45.100 0.474 0.000 0.782 142 G HN 0.570 nan 8.290 nan 0.000 0.482 143 c N -0.139 118.705 118.600 0.407 0.000 2.431 143 c HA 0.673 5.193 4.570 -0.083 0.000 0.321 143 c C -0.482 173.708 174.090 0.167 0.000 1.202 143 c CA -0.564 55.868 56.329 0.173 0.000 1.398 143 c CB 0.578 43.043 42.510 -0.074 0.000 2.047 143 c HN 0.769 nan 8.230 nan 0.000 0.465 144 L N 5.726 127.044 121.223 0.159 0.000 2.272 144 L HA 0.779 5.069 4.340 -0.083 0.000 0.289 144 L C -0.170 176.769 176.870 0.115 0.000 1.032 144 L CA 0.098 55.042 54.840 0.173 0.000 0.810 144 L CB 1.350 43.548 42.059 0.232 0.000 1.205 144 L HN 0.599 nan 8.230 nan 0.000 0.422 145 V N 3.054 123.035 119.914 0.110 0.000 2.378 145 V HA 0.644 4.714 4.120 -0.083 0.000 0.288 145 V C -0.601 175.593 176.094 0.166 0.000 1.016 145 V CA -0.589 61.747 62.300 0.059 0.000 0.840 145 V CB 1.263 33.105 31.823 0.031 0.000 0.994 145 V HN 0.881 nan 8.190 nan 0.000 0.431 146 K N 4.078 124.528 120.400 0.084 0.000 2.316 146 K HA 0.730 5.000 4.320 -0.083 0.000 0.251 146 K C 0.656 177.314 176.600 0.098 0.000 0.934 146 K CA -0.017 56.346 56.287 0.127 0.000 0.802 146 K CB 1.689 34.310 32.500 0.201 0.000 1.171 146 K HN 1.738 nan 8.250 nan 0.000 0.426 147 G N 2.689 111.524 108.800 0.058 0.000 2.182 147 G HA2 -0.264 3.646 3.960 -0.083 0.000 0.248 147 G HA3 -0.264 3.646 3.960 -0.083 0.000 0.248 147 G C -0.631 174.296 174.900 0.045 0.000 1.042 147 G CA 0.766 45.879 45.100 0.021 0.000 0.775 147 G HN 0.601 nan 8.290 nan 0.000 0.501 148 Y N -1.924 118.384 120.300 0.012 0.000 2.403 148 Y HA 0.865 5.364 4.550 -0.085 0.000 0.323 148 Y C -0.231 175.767 175.900 0.162 0.000 1.226 148 Y CA -2.836 55.237 58.100 -0.045 0.000 1.235 148 Y CB 1.218 39.499 38.460 -0.299 0.000 1.248 148 Y HN 0.307 nan 8.280 nan 0.000 0.489 149 F N 3.129 123.214 119.950 0.225 0.000 2.650 149 F HA 0.556 5.034 4.527 -0.081 0.000 0.310 149 F C -2.796 173.245 175.800 0.403 0.000 1.112 149 F CA -2.289 55.842 58.000 0.219 0.000 0.986 149 F CB 2.314 41.314 39.000 -0.000 0.000 1.285 149 F HN 0.443 nan 8.300 nan 0.000 0.440 150 P HA 0.154 nan 4.420 nan 0.000 0.297 150 P C -1.114 176.311 177.300 0.208 0.000 1.303 150 P CA -0.216 62.578 63.100 -0.511 0.000 0.753 150 P CB 0.941 32.348 31.700 -0.489 0.000 1.281 151 E N 0.105 120.411 120.200 0.176 0.000 2.313 151 E HA 0.325 4.625 4.350 -0.083 0.000 0.272 151 E C -1.777 174.825 176.600 0.004 0.000 1.038 151 E CA -1.666 54.818 56.400 0.141 0.000 0.863 151 E CB 0.459 30.004 29.700 -0.258 0.000 1.060 151 E HN 0.382 nan 8.360 nan 0.000 0.402 152 P HA 0.369 nan 4.420 nan 0.000 0.288 152 P C -1.434 175.813 177.300 -0.088 0.000 1.297 152 P CA -0.615 62.467 63.100 -0.030 0.000 0.864 152 P CB 1.472 33.138 31.700 -0.058 0.000 1.237 153 V N 0.057 119.878 119.914 -0.155 0.000 2.709 153 V HA 0.451 4.521 4.120 -0.083 0.000 0.308 153 V C -0.511 175.498 176.094 -0.141 0.000 1.062 153 V CA -0.420 61.733 62.300 -0.246 0.000 0.901 153 V CB 2.241 33.687 31.823 -0.628 0.000 1.003 153 V HN 0.836 nan 8.190 nan 0.000 0.425 154 T N 2.704 117.186 114.554 -0.120 0.000 2.821 154 T HA 0.552 4.852 4.350 -0.083 0.000 0.307 154 T C -0.576 174.060 174.700 -0.106 0.000 1.034 154 T CA -0.509 61.538 62.100 -0.088 0.000 0.953 154 T CB 1.163 69.988 68.868 -0.071 0.000 0.968 154 T HN 0.583 nan 8.240 nan 0.000 0.462 155 V N 3.562 123.416 119.914 -0.099 0.000 2.407 155 V HA 0.680 4.750 4.120 -0.083 0.000 0.278 155 V C -0.307 175.705 176.094 -0.137 0.000 1.037 155 V CA 0.221 62.426 62.300 -0.158 0.000 0.900 155 V CB 1.379 33.113 31.823 -0.149 0.000 0.983 155 V HN 1.075 nan 8.190 nan 0.000 0.459 156 T N 5.809 120.243 114.554 -0.200 0.000 2.916 156 T HA 0.636 4.936 4.350 -0.083 0.000 0.292 156 T C -1.670 172.902 174.700 -0.212 0.000 1.064 156 T CA -0.252 61.790 62.100 -0.097 0.000 1.011 156 T CB 1.379 70.217 68.868 -0.051 0.000 1.152 156 T HN 0.741 nan 8.240 nan 0.000 0.510 157 W N 1.701 122.996 121.300 -0.008 0.000 2.739 157 W HA 0.436 5.045 4.660 -0.085 0.000 0.331 157 W C 0.199 176.716 176.519 -0.004 0.000 1.049 157 W CA -0.593 56.751 57.345 -0.001 0.000 1.234 157 W CB 0.737 30.198 29.460 0.002 0.000 1.404 157 W HN 0.649 nan 8.180 nan 0.000 0.477 158 N N 1.881 120.715 118.700 0.222 0.000 2.699 158 N HA -0.242 4.448 4.740 -0.083 0.000 0.256 158 N C 0.325 175.883 175.510 0.080 0.000 0.993 158 N CA 1.643 54.772 53.050 0.131 0.000 0.759 158 N CB -1.459 37.109 38.487 0.135 0.000 0.906 158 N HN 0.524 nan 8.380 nan 0.000 0.541 159 S N -2.620 113.109 115.700 0.048 0.000 3.473 159 S HA -0.189 4.231 4.470 -0.083 0.000 0.339 159 S C 1.433 176.051 174.600 0.030 0.000 1.148 159 S CA 1.961 60.175 58.200 0.023 0.000 0.969 159 S CB -1.384 61.824 63.200 0.014 0.000 0.936 159 S HN 1.485 nan 8.310 nan 0.000 0.530 160 G N -1.145 107.688 108.800 0.055 0.000 2.259 160 G HA2 -0.295 3.615 3.960 -0.083 0.000 0.217 160 G HA3 -0.295 3.615 3.960 -0.083 0.000 0.217 160 G C 0.858 175.787 174.900 0.048 0.000 1.001 160 G CA 0.551 45.680 45.100 0.048 0.000 0.627 160 G HN 0.818 nan 8.290 nan 0.000 0.501 161 S N 0.018 115.748 115.700 0.049 0.000 2.382 161 S HA 0.088 4.508 4.470 -0.083 0.000 0.228 161 S C 1.170 175.793 174.600 0.038 0.000 1.027 161 S CA 0.770 58.992 58.200 0.037 0.000 0.991 161 S CB -0.055 63.167 63.200 0.037 0.000 0.823 161 S HN 0.444 nan 8.310 nan 0.000 0.469 162 L N 2.674 123.938 121.223 0.070 0.000 2.328 162 L HA 0.205 4.495 4.340 -0.083 0.000 0.280 162 L C 1.125 178.019 176.870 0.040 0.000 1.111 162 L CA -0.495 54.370 54.840 0.042 0.000 0.909 162 L CB 0.591 42.687 42.059 0.062 0.000 1.277 162 L HN 0.287 nan 8.230 nan 0.000 0.433 163 S N -0.664 115.036 115.700 -0.000 0.000 2.444 163 S HA 0.036 4.456 4.470 -0.083 0.000 0.223 163 S C 0.880 175.441 174.600 -0.064 0.000 1.054 163 S CA -0.053 58.138 58.200 -0.015 0.000 0.947 163 S CB -0.001 63.191 63.200 -0.013 0.000 0.850 163 S HN 0.532 nan 8.310 nan 0.000 0.527 164 S N 0.985 116.640 115.700 -0.074 0.000 2.548 164 S HA 0.589 5.009 4.470 -0.083 0.000 0.277 164 S C 1.210 175.721 174.600 -0.147 0.000 1.315 164 S CA -0.116 58.023 58.200 -0.102 0.000 1.050 164 S CB 0.567 63.724 63.200 -0.072 0.000 0.918 164 S HN 1.521 nan 8.310 nan 0.000 0.497 165 G N 1.014 109.695 108.800 -0.198 0.000 2.195 165 G HA2 -0.251 3.659 3.960 -0.083 0.000 0.246 165 G HA3 -0.251 3.659 3.960 -0.083 0.000 0.246 165 G C 0.087 174.791 174.900 -0.328 0.000 0.984 165 G CA -0.071 44.898 45.100 -0.218 0.000 0.633 165 G HN 0.976 nan 8.290 nan 0.000 0.525 166 V N 0.677 120.379 119.914 -0.353 0.000 2.924 166 V HA 0.570 4.640 4.120 -0.083 0.000 0.305 166 V C 0.374 176.190 176.094 -0.463 0.000 1.073 166 V CA 0.198 62.310 62.300 -0.314 0.000 1.098 166 V CB 1.255 32.995 31.823 -0.137 0.000 1.000 166 V HN 0.461 nan 8.190 nan 0.000 0.484 167 H N 0.254 119.254 119.070 -0.118 0.000 3.287 167 H HA 0.340 4.872 4.556 -0.039 0.000 0.329 167 H C -0.500 174.604 175.328 -0.374 0.000 1.130 167 H CA -0.361 55.494 56.048 -0.322 0.000 1.593 167 H CB 1.058 30.541 29.762 -0.465 0.000 1.916 167 H HN 0.611 nan 8.280 nan 0.000 0.503 168 T N 3.562 118.014 114.554 -0.170 0.000 2.806 168 T HA 0.360 4.660 4.350 -0.083 0.000 0.290 168 T C -0.181 174.398 174.700 -0.202 0.000 0.966 168 T CA -0.360 61.724 62.100 -0.028 0.000 1.060 168 T CB 0.336 69.237 68.868 0.055 0.000 0.927 168 T HN 0.186 nan 8.240 nan 0.000 0.485 169 F N 3.081 123.106 119.950 0.124 0.000 2.425 169 F HA 0.450 4.950 4.527 -0.045 0.000 0.331 169 F C -1.892 173.956 175.800 0.080 0.000 1.085 169 F CA -2.695 55.362 58.000 0.095 0.000 1.028 169 F CB 0.480 39.533 39.000 0.088 0.000 1.177 169 F HN 0.332 nan 8.300 nan 0.000 0.487 170 P HA 0.149 nan 4.420 nan 0.000 0.268 170 P C -0.907 176.471 177.300 0.130 0.000 1.205 170 P CA -0.257 62.918 63.100 0.126 0.000 0.771 170 P CB 0.505 32.260 31.700 0.091 0.000 0.858 171 A N 3.031 125.900 122.820 0.081 0.000 2.477 171 A HA 0.314 4.584 4.320 -0.083 0.000 0.246 171 A C 0.040 177.659 177.584 0.059 0.000 1.078 171 A CA -0.056 52.024 52.037 0.071 0.000 0.770 171 A CB -0.100 18.886 19.000 -0.023 0.000 1.011 171 A HN 0.388 nan 8.150 nan 0.000 0.494 172 V N 3.054 123.036 119.914 0.113 0.000 2.612 172 V HA 0.375 4.445 4.120 -0.083 0.000 0.301 172 V C -0.043 176.184 176.094 0.221 0.000 1.046 172 V CA -0.635 61.745 62.300 0.132 0.000 0.946 172 V CB 1.517 33.398 31.823 0.096 0.000 1.003 172 V HN 0.836 nan 8.190 nan 0.000 0.459 173 L N 3.715 125.083 121.223 0.243 0.000 2.312 173 L HA 0.532 4.822 4.340 -0.083 0.000 0.281 173 L C 0.068 176.982 176.870 0.073 0.000 1.070 173 L CA 0.592 55.556 54.840 0.205 0.000 0.805 173 L CB 1.360 43.547 42.059 0.214 0.000 1.174 173 L HN 0.757 nan 8.230 nan 0.000 0.434 174 Q N 1.215 121.019 119.800 0.006 0.000 3.078 174 Q HA 0.474 4.764 4.340 -0.083 0.000 0.202 174 Q C -0.224 175.756 176.000 -0.034 0.000 1.165 174 Q CA -0.346 55.455 55.803 -0.004 0.000 0.377 174 Q CB 0.118 28.852 28.738 -0.006 0.000 5.614 174 Q HN 0.634 nan 8.270 nan 0.000 0.305 175 S N 2.389 118.062 115.700 -0.045 0.000 3.455 175 S HA 0.069 4.489 4.470 -0.083 0.000 0.288 175 S C -0.791 173.743 174.600 -0.109 0.000 1.231 175 S CA 0.142 58.304 58.200 -0.062 0.000 1.031 175 S CB -0.917 62.254 63.200 -0.049 0.000 1.570 175 S HN 0.435 nan 8.310 nan 0.000 0.519 176 D N 0.739 121.057 120.400 -0.136 0.000 2.911 176 D HA -0.171 4.419 4.640 -0.083 0.000 0.227 176 D C -0.371 175.769 176.300 -0.267 0.000 1.164 176 D CA 0.930 54.790 54.000 -0.232 0.000 0.782 176 D CB -0.921 39.697 40.800 -0.303 0.000 1.094 176 D HN 0.442 nan 8.370 nan 0.000 0.425 177 L N -0.867 120.219 121.223 -0.228 0.000 2.469 177 L HA 0.481 4.771 4.340 -0.083 0.000 0.256 177 L C -0.659 175.993 176.870 -0.364 0.000 1.006 177 L CA -1.050 53.649 54.840 -0.235 0.000 0.832 177 L CB 1.614 43.600 42.059 -0.122 0.000 1.421 177 L HN -0.238 nan 8.230 nan 0.000 0.410 178 Y N -0.558 119.556 120.300 -0.310 0.000 2.487 178 Y HA 0.636 5.139 4.550 -0.079 0.000 0.337 178 Y C 0.109 175.720 175.900 -0.481 0.000 1.076 178 Y CA -0.902 56.907 58.100 -0.484 0.000 1.115 178 Y CB 2.225 40.175 38.460 -0.850 0.000 1.235 178 Y HN 0.316 nan 8.280 nan 0.000 0.468 179 T N 4.076 118.620 114.554 -0.017 0.000 2.841 179 T HA 0.593 4.893 4.350 -0.083 0.000 0.285 179 T C -1.277 173.525 174.700 0.171 0.000 0.991 179 T CA -0.596 61.555 62.100 0.086 0.000 0.966 179 T CB 0.900 69.819 68.868 0.085 0.000 0.962 179 T HN 0.569 nan 8.240 nan 0.000 0.438 180 L N 2.302 123.689 121.223 0.274 0.000 2.354 180 L HA 0.883 5.173 4.340 -0.083 0.000 0.264 180 L C -0.802 176.208 176.870 0.233 0.000 1.008 180 L CA -0.307 54.694 54.840 0.268 0.000 0.819 180 L CB 2.006 44.264 42.059 0.331 0.000 1.339 180 L HN 0.660 nan 8.230 nan 0.000 0.420 181 S N 1.397 117.260 115.700 0.270 0.000 2.599 181 S HA 0.755 5.175 4.470 -0.083 0.000 0.287 181 S C -1.164 173.701 174.600 0.441 0.000 1.105 181 S CA -0.693 57.683 58.200 0.293 0.000 0.899 181 S CB 1.821 65.140 63.200 0.199 0.000 1.100 181 S HN 0.644 nan 8.310 nan 0.000 0.482 182 S N 1.021 116.999 115.700 0.464 0.000 2.536 182 S HA 0.754 5.174 4.470 -0.083 0.000 0.271 182 S C -1.180 173.799 174.600 0.633 0.000 1.134 182 S CA -0.601 57.938 58.200 0.564 0.000 0.897 182 S CB 1.129 64.662 63.200 0.556 0.000 1.094 182 S HN 0.899 nan 8.310 nan 0.000 0.473 183 S N 2.169 118.158 115.700 0.482 0.000 2.536 183 S HA 0.863 5.283 4.470 -0.083 0.000 0.298 183 S C -0.992 173.526 174.600 -0.137 0.000 1.083 183 S CA -0.758 57.585 58.200 0.238 0.000 0.995 183 S CB 1.641 65.019 63.200 0.297 0.000 1.058 183 S HN 0.788 nan 8.310 nan 0.000 0.488 184 V N 1.616 121.247 119.914 -0.473 0.000 2.789 184 V HA 0.748 4.818 4.120 -0.083 0.000 0.311 184 V C -1.062 174.843 176.094 -0.315 0.000 1.073 184 V CA -0.185 61.728 62.300 -0.645 0.000 0.921 184 V CB 2.436 33.406 31.823 -1.421 0.000 1.009 184 V HN 1.142 nan 8.190 nan 0.000 0.426 185 T N 5.637 120.071 114.554 -0.200 0.000 2.809 185 T HA 0.670 4.970 4.350 -0.083 0.000 0.284 185 T C -0.663 173.976 174.700 -0.101 0.000 0.992 185 T CA -0.409 61.628 62.100 -0.104 0.000 0.957 185 T CB 1.306 70.156 68.868 -0.030 0.000 0.942 185 T HN 0.905 nan 8.240 nan 0.000 0.439 186 V N 1.299 121.166 119.914 -0.079 0.000 2.914 186 V HA 0.794 4.864 4.120 -0.083 0.000 0.314 186 V C -2.738 173.336 176.094 -0.034 0.000 1.084 186 V CA -3.254 59.011 62.300 -0.057 0.000 0.963 186 V CB 1.695 33.485 31.823 -0.055 0.000 1.025 186 V HN 0.545 nan 8.190 nan 0.000 0.432 187 P HA 0.054 nan 4.420 nan 0.000 0.267 187 P C 0.118 177.411 177.300 -0.010 0.000 1.201 187 P CA 0.242 63.334 63.100 -0.014 0.000 0.775 187 P CB 0.475 32.168 31.700 -0.012 0.000 0.854 188 S N 1.269 116.965 115.700 -0.006 0.000 4.085 188 S HA 0.160 4.580 4.470 -0.083 0.000 0.189 188 S C 0.871 175.471 174.600 -0.000 0.000 1.392 188 S CA -0.021 58.178 58.200 -0.002 0.000 0.972 188 S CB -0.893 62.307 63.200 -0.001 0.000 1.482 188 S HN 0.456 nan 8.310 nan 0.000 0.446 189 S N 1.004 116.704 115.700 -0.000 0.000 3.364 189 S HA 0.129 4.549 4.470 -0.083 0.000 0.257 189 S C -1.457 173.145 174.600 0.003 0.000 1.098 189 S CA -0.183 58.019 58.200 0.002 0.000 0.888 189 S CB -0.869 62.332 63.200 0.000 0.000 0.925 189 S HN 0.334 nan 8.310 nan 0.000 0.442 190 P HA -0.057 nan 4.420 nan 0.000 0.208 190 P C 0.422 177.729 177.300 0.010 0.000 1.195 190 P CA 1.113 64.216 63.100 0.005 0.000 0.927 190 P CB -0.077 31.623 31.700 -0.001 0.000 0.778 191 R N 0.033 120.539 120.500 0.011 0.000 2.543 191 R HA 0.089 4.379 4.340 -0.083 0.000 0.277 191 R C -1.655 174.655 176.300 0.016 0.000 1.074 191 R CA -1.183 54.928 56.100 0.019 0.000 1.076 191 R CB -0.562 29.751 30.300 0.022 0.000 0.993 191 R HN 0.083 nan 8.270 nan 0.000 0.459 192 P HA 0.071 nan 4.420 nan 0.000 0.235 192 P C 0.677 177.990 177.300 0.023 0.000 1.177 192 P CA 0.447 63.561 63.100 0.024 0.000 0.785 192 P CB 0.377 32.092 31.700 0.024 0.000 0.885 193 S N -0.516 115.195 115.700 0.018 0.000 2.441 193 S HA -0.148 4.271 4.470 -0.083 0.000 0.242 193 S C 0.696 175.306 174.600 0.018 0.000 1.018 193 S CA 1.277 59.486 58.200 0.016 0.000 0.988 193 S CB -0.590 62.617 63.200 0.012 0.000 0.778 193 S HN 0.373 nan 8.310 nan 0.000 0.498 194 E N 0.708 120.920 120.200 0.021 0.000 2.293 194 E HA 0.326 4.626 4.350 -0.083 0.000 0.270 194 E C -0.910 175.710 176.600 0.035 0.000 0.879 194 E CA -0.620 55.795 56.400 0.024 0.000 0.756 194 E CB 1.802 31.514 29.700 0.020 0.000 1.208 194 E HN 0.166 nan 8.360 nan 0.000 0.428 195 T N -0.706 113.872 114.554 0.040 0.000 2.897 195 T HA 0.409 4.709 4.350 -0.083 0.000 0.294 195 T C 0.039 174.785 174.700 0.077 0.000 1.004 195 T CA -0.681 61.452 62.100 0.055 0.000 1.106 195 T CB 0.849 69.746 68.868 0.048 0.000 0.949 195 T HN 0.104 nan 8.240 nan 0.000 0.520 196 V N 2.809 122.789 119.914 0.109 0.000 2.531 196 V HA 0.608 4.678 4.120 -0.083 0.000 0.301 196 V C -0.083 176.144 176.094 0.222 0.000 1.034 196 V CA -0.666 61.741 62.300 0.179 0.000 0.865 196 V CB 2.172 34.092 31.823 0.162 0.000 0.995 196 V HN 1.159 nan 8.190 nan 0.000 0.424 197 T N 3.095 117.791 114.554 0.238 0.000 2.893 197 T HA 0.425 4.725 4.350 -0.083 0.000 0.293 197 T C -0.516 174.178 174.700 -0.010 0.000 1.027 197 T CA -0.466 61.700 62.100 0.109 0.000 0.988 197 T CB 1.439 70.336 68.868 0.049 0.000 1.043 197 T HN 0.954 nan 8.240 nan 0.000 0.461 198 c N 2.536 120.943 118.600 -0.322 0.000 2.298 198 c HA 0.703 5.223 4.570 -0.083 0.000 0.323 198 c C -0.225 173.617 174.090 -0.413 0.000 1.284 198 c CA -1.317 54.563 56.329 -0.747 0.000 1.577 198 c CB -1.172 40.532 42.510 -1.343 0.000 2.249 198 c HN 0.813 nan 8.230 nan 0.000 0.497 199 N N 2.785 121.293 118.700 -0.319 0.000 2.439 199 N HA 0.432 5.122 4.740 -0.083 0.000 0.243 199 N C -0.524 174.862 175.510 -0.207 0.000 1.088 199 N CA -0.224 52.709 53.050 -0.195 0.000 0.940 199 N CB 1.157 39.571 38.487 -0.122 0.000 1.180 199 N HN 0.662 nan 8.380 nan 0.000 0.505 200 V N 1.173 120.971 119.914 -0.194 0.000 2.383 200 V HA 0.717 4.787 4.120 -0.083 0.000 0.275 200 V C 0.201 176.218 176.094 -0.127 0.000 1.036 200 V CA -0.841 61.352 62.300 -0.178 0.000 0.889 200 V CB 0.874 32.583 31.823 -0.190 0.000 0.985 200 V HN 0.695 nan 8.190 nan 0.000 0.459 201 A N 3.729 126.482 122.820 -0.111 0.000 2.342 201 A HA 0.634 4.904 4.320 -0.083 0.000 0.323 201 A C -0.587 176.966 177.584 -0.053 0.000 1.125 201 A CA -0.536 51.458 52.037 -0.073 0.000 0.785 201 A CB 0.810 19.768 19.000 -0.069 0.000 1.221 201 A HN 0.950 nan 8.150 nan 0.000 0.463 202 H N 4.417 123.403 119.070 -0.140 0.000 2.725 202 H HA 0.294 4.799 4.556 -0.085 0.000 0.283 202 H C -2.262 173.014 175.328 -0.087 0.000 1.110 202 H CA -1.871 54.084 56.048 -0.154 0.000 1.289 202 H CB 1.562 31.236 29.762 -0.146 0.000 1.400 202 H HN 0.365 nan 8.280 nan 0.000 0.493 203 P HA -0.100 nan 4.420 nan 0.000 0.218 203 P C 1.243 178.399 177.300 -0.240 0.000 1.148 203 P CA 1.306 64.287 63.100 -0.197 0.000 0.822 203 P CB 0.215 31.821 31.700 -0.156 0.000 0.784 204 A N -1.618 120.932 122.820 -0.449 0.000 2.216 204 A HA 0.006 4.276 4.320 -0.083 0.000 0.214 204 A C 1.383 178.899 177.584 -0.113 0.000 1.160 204 A CA 1.244 53.111 52.037 -0.283 0.000 0.725 204 A CB -0.587 18.223 19.000 -0.316 0.000 0.784 204 A HN 0.191 nan 8.150 nan 0.000 0.472 205 S N -1.817 113.842 115.700 -0.069 0.000 3.206 205 S HA 0.570 4.990 4.470 -0.083 0.000 0.261 205 S C 0.020 174.632 174.600 0.021 0.000 1.020 205 S CA -0.413 57.832 58.200 0.074 0.000 1.078 205 S CB 1.172 64.508 63.200 0.226 0.000 1.301 205 S HN 0.137 nan 8.310 nan 0.000 0.677 206 S N 1.859 117.581 115.700 0.037 0.000 2.204 206 S HA 0.390 4.810 4.470 -0.083 0.000 0.147 206 S C -1.169 173.442 174.600 0.020 0.000 1.711 206 S CA -0.503 57.703 58.200 0.011 0.000 1.274 206 S CB 0.664 63.867 63.200 0.005 0.000 1.257 206 S HN 0.538 nan 8.310 nan 0.000 0.404 207 T N 2.505 117.081 114.554 0.036 0.000 2.743 207 T HA 0.485 4.784 4.350 -0.083 0.000 0.292 207 T C -0.207 174.490 174.700 -0.007 0.000 0.972 207 T CA -0.658 61.456 62.100 0.024 0.000 0.967 207 T CB 0.968 69.870 68.868 0.057 0.000 0.926 207 T HN 0.255 nan 8.240 nan 0.000 0.459 208 K N 3.113 123.499 120.400 -0.023 0.000 2.535 208 K HA 0.623 4.892 4.320 -0.083 0.000 0.253 208 K C -1.624 174.948 176.600 -0.047 0.000 0.953 208 K CA -0.563 55.701 56.287 -0.038 0.000 0.863 208 K CB 0.932 33.414 32.500 -0.030 0.000 1.111 208 K HN 0.388 nan 8.250 nan 0.000 0.431 209 V N 3.545 123.418 119.914 -0.068 0.000 2.760 209 V HA 0.478 4.548 4.120 -0.083 0.000 0.309 209 V C -1.208 174.832 176.094 -0.089 0.000 1.077 209 V CA -0.879 61.377 62.300 -0.074 0.000 0.910 209 V CB 2.260 34.029 31.823 -0.091 0.000 1.008 209 V HN 0.816 nan 8.190 nan 0.000 0.424 210 D N 3.551 123.906 120.400 -0.074 0.000 2.505 210 D HA 0.339 4.929 4.640 -0.083 0.000 0.250 210 D C -0.757 175.504 176.300 -0.066 0.000 1.164 210 D CA -0.615 53.338 54.000 -0.079 0.000 0.870 210 D CB 2.215 42.985 40.800 -0.050 0.000 1.160 210 D HN 0.214 nan 8.370 nan 0.000 0.549 211 K N 1.983 122.330 120.400 -0.088 0.000 2.263 211 K HA 0.199 4.469 4.320 -0.083 0.000 0.272 211 K C -0.033 176.560 176.600 -0.011 0.000 1.033 211 K CA -0.524 55.735 56.287 -0.046 0.000 0.884 211 K CB 2.147 34.617 32.500 -0.051 0.000 1.107 211 K HN 0.306 nan 8.250 nan 0.000 0.460 212 K N 4.748 125.159 120.400 0.019 0.000 2.312 212 K HA 0.162 4.432 4.320 -0.083 0.000 0.287 212 K C -0.045 176.598 176.600 0.072 0.000 1.062 212 K CA -0.530 55.787 56.287 0.049 0.000 0.934 212 K CB 0.483 33.007 32.500 0.040 0.000 1.027 212 K HN 0.356 nan 8.250 nan 0.000 0.478 213 I N 5.657 126.293 120.570 0.110 0.000 2.363 213 I HA 0.087 4.207 4.170 -0.083 0.000 0.292 213 I C 0.234 176.404 176.117 0.088 0.000 1.075 213 I CA -0.330 61.041 61.300 0.120 0.000 1.333 213 I CB 0.449 38.555 38.000 0.177 0.000 1.415 213 I HN 0.357 nan 8.210 nan 0.000 0.502 214 V N 9.335 129.291 119.914 0.071 0.000 2.630 214 V HA 0.588 4.658 4.120 -0.083 0.000 0.305 214 V C -1.727 174.398 176.094 0.051 0.000 1.046 214 V CA -1.545 60.787 62.300 0.054 0.000 0.934 214 V CB 2.002 33.852 31.823 0.045 0.000 1.003 214 V HN 0.689 nan 8.190 nan 0.000 0.451 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.121 63.100 0.035 0.000 0.800 215 P CB 0.000 31.718 31.700 0.029 0.000 0.726